(2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid

C17H20N4O2S — CID 120964320

IUPAC(2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(N2CCSCC2)ncn1
InChIInChI=1S/C17H20N4O2S/c22-17(23)14(10-13-4-2-1-3-5-13)20-15-11-16(19-12-18-15)21-6-8-24-9-7-21/h1-5,11-12,14H,6-10H2,(H,22,23)(H,18,19,20)/t14-/m0/s1
InChIKeyPQHGOXMGXMTIQY-AWEZNQCLSA-N
MW344.44 g/mol
LogP2.14
Rot. Bonds6

About (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid

(2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid (PubChem CID 120964320) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid
PubChem CID120964320
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(N2CCSCC2)ncn1
InChIInChI=1S/C17H20N4O2S/c22-17(23)14(10-13-4-2-1-3-5-13)20-15-11-16(19-12-18-15)21-6-8-24-9-7-21/h1-5,11-12,14H,6-10H2,(H,22,23)(H,18,19,20)/t14-/m0/s1
InChIKeyPQHGOXMGXMTIQY-AWEZNQCLSA-N
XLogP2.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid with MolForge

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Related Compounds

3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 120964315
(2R)-4-methyl-2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]pentanoic acid
CID 120964190
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060265
(2R)-4,4-dimethyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]pentan-1-ol
CID 100649938
4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060202
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
2-phenylmethoxy-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327629
4-phenyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)butanamide
CID 90544865
2-(4-phenylphenyl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90545188

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid (CID 120964320) is (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1cc(N2CCSCC2)ncn1.
What is the InChIKey of (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid?
The InChIKey is PQHGOXMGXMTIQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-17(23)14(10-13-4-2-1-3-5-13)20-15-11-16(19-12-18-15)21-6-8-24-9-7-21/h1-5,11-12,14H,6-10H2,(H,22,23)(H,18,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid?
(2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid has a molecular weight of 344.44 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 120964320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).